3,5-dichloro-2,4,6-trifluorobenzenethiol

C6HCl2F3S — CID 131010819

IUPAC3,5-dichloro-2,4,6-trifluorobenzenethiol
SMILESFc1c(S)c(F)c(Cl)c(F)c1Cl
InChIInChI=1S/C6HCl2F3S/c7-1-3(9)2(8)5(11)6(12)4(1)10/h12H
InChIKeyQIWJKKNQYZMVPQ-UHFFFAOYSA-N
MW233.04 g/mol
LogP3.70
Rot. Bonds

About 3,5-dichloro-2,4,6-trifluorobenzenethiol

3,5-dichloro-2,4,6-trifluorobenzenethiol (PubChem CID 131010819) has the molecular formula C6HCl2F3S and a molecular weight of 233.04 g/mol. Its IUPAC name is 3,5-dichloro-2,4,6-trifluorobenzenethiol.

Molecular Properties

Compound Name3,5-dichloro-2,4,6-trifluorobenzenethiol
PubChem CID131010819
Molecular FormulaC6HCl2F3S
Molecular Weight233.04 g/mol
Exact Mass231.91
IUPAC Name3,5-dichloro-2,4,6-trifluorobenzenethiol
SMILESFc1c(S)c(F)c(Cl)c(F)c1Cl
InChIInChI=1S/C6HCl2F3S/c7-1-3(9)2(8)5(11)6(12)4(1)10/h12H
InChIKeyQIWJKKNQYZMVPQ-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.04
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2,4,6-trifluorobenzenethiol?
The IUPAC name of 3,5-dichloro-2,4,6-trifluorobenzenethiol (CID 131010819) is 3,5-dichloro-2,4,6-trifluorobenzenethiol.
What is the SMILES notation for 3,5-dichloro-2,4,6-trifluorobenzenethiol?
The canonical SMILES for 3,5-dichloro-2,4,6-trifluorobenzenethiol is Fc1c(S)c(F)c(Cl)c(F)c1Cl.
What is the InChIKey of 3,5-dichloro-2,4,6-trifluorobenzenethiol?
The InChIKey is QIWJKKNQYZMVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl2F3S/c7-1-3(9)2(8)5(11)6(12)4(1)10/h12H.
What are the key properties of 3,5-dichloro-2,4,6-trifluorobenzenethiol?
3,5-dichloro-2,4,6-trifluorobenzenethiol has a molecular weight of 233.04 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2,4,6-trifluorobenzenethiol is sourced from PubChem (CID 131010819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).